1-(4-fluoro-2-methylphenyl)-7,7-bis(2-hydroxyethyl)-N-methyl-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 1-(4-fluoro-2-methylphenyl)-7,7-bis(2-hydroxyethyl)-N-methyl-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
• 化学式: C₃₀H₃₇F₄N₃O₄
• 分子量: 579.6
• InChiKey: HNNRFPYMWQXYBV-LSCLNCKRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  41
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  84.3
• 氢给体数：
  2
• 氢受体数：
  8

文献信息

• NOVEL NEUROKININ 1 RECEPTOR ANTAGONIST COMPOUNDS II
  申请人：LEO PHARMA A/S

  公开号：US20160207930A1

  公开（公告）日：2016-07-21

  The invention relates novel NK1 receptor antagonists represented in formula A, wherein R 1 and R 2 independently are selected from the group consisting of (C 1-4 )alkyl, (C 1-4 )haloalkyl, (C 1-4 )alkoxy, CD 3 or halogen; R 3 is selected from the group consisting of hydrogen, (C 1-4 )alkyl, (C 1-4 )haloalkyl and (C 1-4 )hydroxyalkyl; R 4 is selected from the group consisting of phenyl, 5-membered heteroaryl and 6-membered heteroaryl; R 5 and R 6 are independently selected from the group consisting of hydrogen, (C 1-4 )alkyl, (C 1-4 ) hydroxyalkyl and (C 1-4 )haloalkyl and X and Y are independently selected from the group consisting of CH and N. The invention furthermore relates to intermediates for the preparation of said compounds, to their use in therapy, and to pharmaceutical compositions comprising said compounds.

  本发明涉及一种新型的NK1受体拮抗剂，其表示为式A，其中R1和R2独立地选自（C1-4）烷基，（C1-4）卤代烷基，（C1-4）烷氧基，CD3或卤素的组成的群；R3选自氢，（C1-4）烷基，（C1-4）卤代烷基和（C1-4）羟基烷基的组成的群；R4选自苯基，5-成员杂环芳基和6-成员杂环芳基的组成的群；R5和R6独立地选自氢，（C1-4）烷基，（C1-4）羟基烷基和（C1-4）卤代烷基的组成的群，X和Y独立地选自CH和N的组成的群。本发明还涉及制备所述化合物的中间体，其在治疗中的应用以及包含所述化合物的制药组合物。